4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one

C16H17N3O — CID 90777256

IUPAC4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one
SMILESCC(C)=c1[nH]n(C)c(=O)c1=Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H17N3O/c1-10(2)15-13(16(20)19(3)18-15)8-11-9-17-14-7-5-4-6-12(11)14/h4-9,17-18H,1-3H3
InChIKeyVUBCIWZPFSTNMQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.21
Rot. Bonds1

About 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one

4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one (PubChem CID 90777256) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one.

Molecular Properties

Compound Name4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one
PubChem CID90777256
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one
SMILESCC(C)=c1[nH]n(C)c(=O)c1=Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H17N3O/c1-10(2)15-13(16(20)19(3)18-15)8-11-9-17-14-7-5-4-6-12(11)14/h4-9,17-18H,1-3H3
InChIKeyVUBCIWZPFSTNMQ-UHFFFAOYSA-N
XLogP1.21
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-indol-3-ylmethylidene)-5-propan-2-ylidenepyrazolidin-3-one
CID 91600485
5-cyclobutylidene-4-(1H-indol-3-ylmethylidene)pyrazolidin-3-one
CID 91302745
5-[2-(4-hydroxyphenyl)ethylidene]-4-(1H-indol-3-ylmethylidene)pyrazolidin-3-one
CID 90956193
(2E)-2,5-bis(1H-indol-3-ylmethylidene)cyclopentan-1-one
CID 716705
3-(2,2-dibromoethenyl)-1H-indole
CID 130532177
N-(4-chlorophenyl)-2-[4-(1H-indol-3-ylmethylidene)-5-oxopyrazolidin-3-ylidene]acetamide
CID 91200766
(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
CID 69454677
(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one
CID 5425458
(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one
CID 112979063
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
2-hydroxy-3-(1H-indol-3-yl)prop-2-enoic acid
CID 85336038
(5Z)-4-hydroxy-3-methyl-5-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1,3-thiazolidin-2-one
CID 167169074

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one?
The IUPAC name of 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one (CID 90777256) is 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one.
What is the SMILES notation for 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one?
The canonical SMILES for 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one is CC(C)=c1[nH]n(C)c(=O)c1=Cc1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one?
The InChIKey is VUBCIWZPFSTNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-10(2)15-13(16(20)19(3)18-15)8-11-9-17-14-7-5-4-6-12(11)14/h4-9,17-18H,1-3H3.
What are the key properties of 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one?
4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one has a molecular weight of 267.33 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one is sourced from PubChem (CID 90777256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).